Found 1652 results

Search term: MF = 'C_{11}H_{12}ClN_{3}OS'
ChemSpider 2D Image | 5-Chloro-N-[3-(1H-imidazol-1-yl)propyl]-2-thiophenecarboxamide | C11H12ClN3OS

5-Chloro-N-[3-(1H-imidazol-1-yl)propyl]-2-thiophenecarboxamide

  • Molecular FormulaC11H12ClN3OS
  • Average mass269.750 Da
  • Monoisotopic mass269.038971 Da
  • ChemSpider ID2243017

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Thiophenecarboxamide, 5-chloro-N-[3-(1H-imidazol-1-yl)propyl]- [ACD/Index Name]
5-Chlor-N-[3-(1H-imidazol-1-yl)propyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Chloro-N-[3-(1H-imidazol-1-yl)propyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
5-Chloro-N-[3-(1H-imidazol-1-yl)propyl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
(5-chloro(2-thienyl))-N-(3-imidazolylpropyl)carboxamide
5-chloro-N-[3-(1H-imidazol-1-yl)propyl]thiophene-2-carboxamide
5-CHLORO-N-[3-(IMIDAZOL-1-YL)PROPYL]THIOPHENE-2-CARBOXAMIDE
5-Chloro-thiophene-2-carboxylic acid (3-imidazol-1-yl-propyl)-amide
MFCD06004281

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02872540 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 510.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.3±28.7 °C
Index of Refraction: 1.658
Molar Refractivity: 71.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.11
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 11.64
ACD/KOC (pH 7.4): 181.97
Polar Surface Area: 75 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 54.5±7.0 dyne/cm
Molar Volume: 194.0±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-009  (Modified Grain method)
    Subcooled liquid VP: 1.2E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  155.9
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  874.72 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.802E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -9.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6469
   Biowin2 (Non-Linear Model)     :   0.4636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3422  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2318
   Biowin6 (MITI Non-Linear Model):   0.0626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5332
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 12.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  0.421 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.8833 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  528.5
      Log Koc:  2.723 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.167 (BCF = 14.68)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.564E+008  hours   (1.068E+007 days)
    Half-Life from Model Lake : 2.797E+009  hours   (1.166E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000343        4.68         1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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